Information card for entry 4316269

Structure parameters

• Chemical name: catena-{hemi(hexaaquapotassium)-hemi[(18-crown-6)potassium]- [(μ-mesoxalato-κO,O'':O':O'':O''',O'''':O''''')tricopper- manganese]}.5.25hydrate, with H2 on crystal water and 18-c-6 included for calculation: C15 H31.50 Cu3 K Mn O29.25, M = 964.56, Z = 8, F(000) = 3892, Dx = 2.075 g/cm-3, kmin -20, lmin -19 hmax 19, kmax 15 lmax5 C36 H12 Cu12 Mn4 O72, 12(C2 O), K O3, 12(O1.17), 16.08(O), 3(K)
• Formula: C60 H12 Cu12 K4 Mn4 O117.12
• Calculated formula: C60 H12 Cu12 K4 Mn4 O117.12
• Title of publication: Magnetic Ordering in Two Molecule-Based (10,3)-a Nets Prepared from a Copper(II) Trinuclear Secondary Building Unit
• Authors of publication: Beatriz Gil-Hernández; Pedro Gili; Jana K. Vieth; Christoph Janiak; Joaquín Sanchiz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7478 - 7490
• a: 18.346 ± 0.002 Å
• b: 18.346 ± 0.002 Å
• c: 18.346 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6174.8 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No